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Polymer dynamics under cylindrical confinement featuring a locally repulsive surface: A quasielastic neutron scattering study

We investigated the effect of intermediate cylindrical confinement with locally repulsive walls on the segmental and entanglement dynamics of a polymer melt by quasielastic neutron scattering. As a reference, we measured the corresponding polymer melt under identical conditions. The locally repulsive confinement was realized by hydrophilic anodic alumina nanopores with a diameter of 20 nm. The end-to-end distance of the hydrophobic infiltrated polyethylene-alt-propylene was close to this diameter. In the case of hard wall repulsion with negligible local attraction, several simulations predicted an acceleration of segmental dynamics close to the wall. Other than in attractive or neutral systems, where the segmental dynamics is slowed down, we found that the segmental dynamics in the nanopores is identical to the local mobility in the bulk. Even under very careful scrutiny, we could not find any acceleration of the surface-near segmental motion. On the larger time scale, the neutron spin-echo experiment showed that the Rouse relaxation was not altered by confinement effects. Moreover, the entanglement dynamics was not affected. Thus at moderate confinement conditions, facilitated by locally repulsive walls, the dynamics remains as in the bulk melt, a result that is not so clear from simulations.

36 MATERIALS SCIENCE↗

Developments in SRW Code and Sirepo Framework Supporting Simulation of Time-Dependent Coherent X-ray Scattering Experiments

Physical optics simulations for beamlines and experiments are essential for the effective use of synchrotron light source facilities such as NSLS-II at BNL. The SRW software package supports such source-to-detector simulations for coherent X-ray scattering and imaging experiments through its Python interface and Sirepo browser-based graphical user interface. This allows one to define custom sample models, assess the feasibility of an experiment, and estimate most appropriate beamline settings before using valuable beamtime. We discuss the recent use of general-purpose GPU resources and coherent mode decomposition algorithms in SRW to accelerate physical optics simulations with partially coherent X-rays. To illustrate these new capabilities, we describe simulations of typical time series of partially coherent scattering images used in X-ray Photon Correlation Spectroscopy (XPCS) experiments; aiming to characterize the nanoscale dynamics of a disordered sample, representing a solution of nanoparticles undergoing Brownian diffusion.

36 MATERIALS SCIENCE↗

Cryodeposition of nitrogen gas on a surface cooled by helium II

Catastrophic loss of beam tube vacuum in a superconducting particle accelerator can be simulated by sudden venting of a long high vacuum channel cooled on its outer surface by He II. The rapid rush of atmospheric air in such an event shows an interesting propagation effect, which is much slower than the shock wave that occurs with vacuum loss at ambient conditions. This is due to flash frosting/deposition of air on the cold walls of the channel. Hence to characterize the propagation as well as the associated heat transfer, it is first necessary to understand the deposition process. Here we attempt to model the growth of nitrogen frost layer on a cold plate in order to estimate its thickness with time. The deposition process can be divided into two regimes- free molecular and continuum. It is shown that in free molecular regime, the frost growth can be modeled reasonably well using cryopump theory and general heat transfer relations. The continuum regime is more complex to model, given the higher rate of gas incident on cryosurface causing a large heat load on helium bath and changing cryosurface temperature. Results from the continuum regime are discussed in the context of recent experiments performed in our laboratory.

43 PARTICLE ACCELERATORS↗

Maximum Energy of Particles Accelerated in Gamma-Ray Burst Afterglow Shocks

Particle acceleration in relativistic collisionless shocks remains an open problem in high-energy astrophysics. Particle-in-cell (PIC) simulations predict that electron acceleration in weakly magnetized shocks proceeds via small-angle scattering, leading to a maximum electron energy significantly below the Bohm limit. This upper bound on electron energy manifests observationally as a characteristic synchrotron cutoff, providing a direct probe of the underlying acceleration physics. Gamma-ray burst (GRB) afterglows offer an exceptional laboratory for testing these predictions. Here, we model the spectral evolution of GRB afterglows during the relativistic deceleration phase, incorporating PIC-motivated acceleration prescriptions and self-consistently computing synchrotron and synchrotron self-Compton emission. We find that low-energy bursts in low-density environments, typical of short GRBs, exhibit a pronounced synchrotron cutoff in the GeV band within minutes to hours after the trigger. Applying our framework to GRB 190114C and GRB 130427A, we find that current observations are insufficient to discriminate between PIC-motivated acceleration and the Bohm limit, primarily due to poor photon statistics in the Fermi-Large Area Telescope band. Nevertheless, future MeV–TeV afterglow observations can break model degeneracies and place substantially tighter constraints on the mechanisms responsible for particle acceleration in relativistic shocks. To this end, we simulate a fiducial nearby short GRB as a promising probe of the cutoff location, for which the two acceleration scenarios are cleanly distinguishable and the detection of such an event in the near future remains feasible.

Wu, Zhao-Feng [Purdue University, West Lafayette, ↗

SU-E-T-384: Experimental Verification of a Monte Carlo Linear Accelerator Model Using a Radiochromic Film Stack Dosimeter

Purpose: To experimentally verify a Monte Carlo (MC) linear accelerator model for the simulation of intensity-modulated radiation therapy (IMRT) treatments of moving targets. Methods: A Varian Clinac™ 21EX linear accelerator was modeled using the EGSnrc user code BEAMnrc. The mean energy, radial-intensity distribution, and divergence of the electron beam incident on the bremsstrahlung target were adjusted to achieve agreement between simulated and measured percentage-depth-dose and transverse field profiles for a 6 MV beam. A seven-field step-and-shoot IMRT lung procedure was prepared using Varian Eclipse™ treatment planning software. The plan was delivered using a Clinac™ 21EX linear accelerator and measured with a Gafchromic™ EBT2 film stack dosimeter (FSD) in two separate static geometries: within a cylindrical water-equivalent-plastic phantom and within an anthropomorphic chest phantom. Two measurements were completed in each setup. The dose distribution for each geometry was simulated using the EGSnrc user code DOSXYZnrc. MC geometries of the treatment couch, cylindrical phantom, and chest phantom were developed by thresholding CT data sets using MATLAB™. The FSD was modeled as water. The measured and simulated dose distributions were normalized to the median dose within the FSD. Results: Using an electron beam with a mean energy of 6.05 MeV, a Gaussian radial-intensity distribution with a full width at half maximum of 1.5 mm, and a divergence of 0°, the measured and simulated dose profiles agree within 1.75% and 1 mm. Measured and simulated dose distributions within both the cylindrical and chest phantoms agree within 3% over 94% of the FSD volume. The overall uncertainty in the FSD measurements is 3.1% (k=1). Conclusion: MC simulations agree with FSD measurements within measurement uncertainty, thereby verifying the accuracy of the linear accelerator model for the simulation of IMRT treatments of static geometries. The experimental verification will be extended to treatments of targets undergoing three-dimensional motion.

60 APPLIED LIFE SCIENCES↗

X-57 Ground Dynamics Modeling and Analysis

This paper presents simulation work to assess the ground handling behavior of the X-57 airplane, prior to its first flight under electric propulsion. A tire deformation model was fit to manufacturer ground testing data to develop a detailed simulation model of previously unmodeled rolling drag forces on the tires. A special modeling effort corrected for a difference between the runway surface in the manufacturer data (grass) and in intended X-57 surface operations (asphalt/concrete). Analysis based on variation in the test conditions of the manufacturer test data showed that uncertainty in the new estimated rolling drag model should lead to no more than 1.5-percent uncertainty in the takeoff acceleration. Another batch simulation series swept across ground operating conditions and airplane configurations, characterizing turning radii and roll angles experienced for different open-loop steering commands in these various situations. This simulation allowed the identification of ground handling characteristics even beyond the regime of normal operations. As part of this task, a new, modified variant of the Fibonacci search algorithm identified the correct steering inputs for maintaining a straight path as a function of the operating condition. Finally, this paper describes a fixed-base piloted simulator assessment. This assessment supplements the previous simulated ground dynamics data with pilot-in-the-loop data and pilot feedback and confirms the overall acceptability of the ground handling qualities of the X-57 airplane prior to first flight.

Loren J. Newton↗

ACCELERATION OF LOW-ENERGY IONS AT PARALLEL SHOCKS WITH A FOCUSED TRANSPORT MODEL

We present a test particle simulation on the injection and acceleration of low-energy suprathermal particles by parallel shocks with a focused transport model. The focused transport equation contains all necessary physics of shock acceleration, but avoids the limitation of diffusive shock acceleration (DSA) that requires a small pitch angle anisotropy. This simulation verifies that the particles with speeds of a fraction of to a few times the shock speed can indeed be directly injected and accelerated into the DSA regime by parallel shocks. At higher energies starting from a few times the shock speed, the energy spectrum of accelerated particles is a power law with the same spectral index as the solution of standard DSA theory, although the particles are highly anisotropic in the upstream region. The intensity, however, is different from that predicted by DSA theory, indicating a different level of injection efficiency. It is found that the shock strength, the injection speed, and the intensity of an electric cross-shock potential (CSP) jump can affect the injection efficiency of the low-energy particles. A stronger shock has a higher injection efficiency. In addition, if the speed of injected particles is above a few times the shock speed, the produced power-law spectrum is consistent with the prediction of standard DSA theory in both its intensity and spectrum index with an injection efficiency of 1. CSP can increase the injection efficiency through direct particle reflection back upstream, but it has little effect on the energetic particle acceleration once the speed of injected particles is beyond a few times the shock speed. This test particle simulation proves that the focused transport theory is an extension of DSA theory with the capability of predicting the efficiency of particle injection.

79 ASTRONOMY AND ASTROPHYSICS↗

THE ACCELERATION OF THERMAL PROTONS AT PARALLEL COLLISIONLESS SHOCKS: THREE-DIMENSIONAL HYBRID SIMULATIONS

We present three-dimensional hybrid simulations of collisionless shocks that propagate parallel to the background magnetic field to study the acceleration of protons that forms a high-energy tail on the distribution. We focus on the initial acceleration of thermal protons and compare it with results from one-dimensional simulations. We find that for both one- and three-dimensional simulations, particles that end up in the high-energy tail of the distribution later in the simulation gained their initial energy right at the shock. This confirms previous results but is the first to demonstrate this using fully three-dimensional fields. The result is not consistent with the ''thermal leakage'' model. We also show that the gyrocenters of protons in the three-dimensional simulation can drift away from the magnetic field lines on which they started due to the removal of ignorable coordinates that exist in one- and two-dimensional simulations. Our study clarifies the injection problem for diffusive shock acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗

Acceleration of energetic protons by interplanetary shocks

The University of Iowa instrument aboard Pioneer 11 detected 69 energetic proton events (EPE) (in the 0.6-3.4 MeV energy range) during 1973-1974 in the heliocentric radial range 1-5 AU. Sixty percent of the EPE peak within plus or minus 5 hours of a corotating interaction region (CIR) boundary, while 19% peak inside and 21% peak outside the interaction regions. Of the CIR boundaries at which an EPE peaks with plus or minus 5 hours, 80% have associated shocks. The observed intensities and pitch angle distributions of protons near shock fronts are consistent with a theoretical simulation of the acceleration of protons by a drift in the electric field at the shock front.

Pesses, M. E.↗

Favorable target positions for intense laser acceleration of electrons in hydrogen-like, highly-charged ions

Classical relativistic Monte Carlo simulations of petawatt laser acceleration of electrons bound initially in hydrogen-like, highly-charged ions show that both the angles and energies of the laser-accelerated electrons depend on the initial ion positions with respect to the laser focus. Electrons bound in ions located after the laser focus generally acquire higher (≈GeV) energies and are ejected at smaller angles with respect to the laser beam. Our simulations assume a tightly-focused linearly-polarized laser pulse with intensity approaching 10{sup 22 }W/cm{sup 2}. Up to fifth order corrections to the paraxial approximation of the laser field in the focal region are taken into account. In addition to the laser intensity, the Rayleigh length in the focal region is shown to play a significant role in maximizing the final energy of the accelerated electrons. Results are presented for both Ne{sup 9+} and Ar{sup 17+} target ions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

EM modeling of RF drive in DTL tank 4: preliminary results

A 3-D MicroWave Studio model for the RF drive in the LANSCE DTL tank 4 has been built. Both eigensolver and time-domain modeling are used to evaluate maximal fields in the drive module and RF coupling. The LANSCE DTL tank 4 has recently been experiencing RF problems, which may or may not be related to its replaced RF coupler. This situation stimulated a request by Dan Rees to provide EM modeling of the RF drive in the DTL tank 4 (T4). Jim O'Hara provided a CAD model that was imported into the CST Microwave Studio (MWS) and after some modifications became a part of a simplified MWS model of the T4 RF drive. This technical note describes the model and presents simulation results.

43 PARTICLE ACCELERATORS↗

Expected Dose Rates from 1 MeV Electron Accelerator

The purpose of this study was to simulate UCLA’s 1 MeV electron accelerator and calculate the expected dose rates at various locations inside of the lab and outside of the building to see if they fall into safe levels.

61 RADIATION PROTECTION AND DOSIMETRY↗

Properties and parameters of the electron beam injected into the mirror magnetic trap of a plasma accelerator

The parameters of the injector of an axial plasma beam injected into a plasma accelerator operating on the basis of gyroresonance acceleration of electrons in the reverse magnetic field are determined. The trapping of the beam electrons into the regime of gyroresonance acceleration is numerically simulated by the particle- in-cell method. The optimal time of axial injection of the beam into a magnetic mirror trap is determined. The beam parameters satisfying the condition of efficient particle trapping into the gyromagnetic autoresonance regime are found.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

TH-A-18C-04: Ultrafast Cone-Beam CT Scatter Correction with GPU-Based Monte Carlo Simulation

Purpose: Scatter artifacts severely degrade image quality of cone-beam CT (CBCT). We present an ultrafast scatter correction framework by using GPU-based Monte Carlo (MC) simulation and prior patient CT image, aiming at automatically finish the whole process including both scatter correction and reconstructions within 30 seconds. Methods: The method consists of six steps: 1) FDK reconstruction using raw projection data; 2) Rigid Registration of planning CT to the FDK results; 3) MC scatter calculation at sparse view angles using the planning CT; 4) Interpolation of the calculated scatter signals to other angles; 5) Removal of scatter from the raw projections; 6) FDK reconstruction using the scatter-corrected projections. In addition to using GPU to accelerate MC photon simulations, we also use a small number of photons and a down-sampled CT image in simulation to further reduce computation time. A novel denoising algorithm is used to eliminate MC scatter noise caused by low photon numbers. The method is validated on head-and-neck cases with simulated and clinical data. Results: We have studied impacts of photo histories, volume down sampling factors on the accuracy of scatter estimation. The Fourier analysis was conducted to show that scatter images calculated at 31 angles are sufficient to restore those at all angles with <0.1% error. For the simulated case with a resolution of 512×512×100, we simulated 10M photons per angle. The total computation time is 23.77 seconds on a Nvidia GTX Titan GPU. The scatter-induced shading/cupping artifacts are substantially reduced, and the average HU error of a region-of-interest is reduced from 75.9 to 19.0 HU. Similar results were found for a real patient case. Conclusion: A practical ultrafast MC-based CBCT scatter correction scheme is developed. The whole process of scatter correction and reconstruction is accomplished within 30 seconds. This study is supported in part by NIH (1R01CA154747-01), The Core Technology Research in Strategic Emerging Industry, Guangdong, China (2011A081402003)

60 APPLIED LIFE SCIENCES↗

TH-E-18A-01: Developments in Monte Carlo Methods for Medical Imaging

Monte Carlo simulation methods are widely used in medical physics research and are starting to be implemented in clinical applications such as radiation therapy planning systems. Monte Carlo simulations offer the capability to accurately estimate quantities of interest that are challenging to measure experimentally while taking into account the realistic anatomy of an individual patient. Traditionally, practical application of Monte Carlo simulation codes in diagnostic imaging was limited by the need for large computational resources or long execution times. However, recent advancements in high-performance computing hardware, combined with a new generation of Monte Carlo simulation algorithms and novel postprocessing methods, are allowing for the computation of relevant imaging parameters of interest such as patient organ doses and scatter-to-primaryratios in radiographic projections in just a few seconds using affordable computational resources. Programmable Graphics Processing Units (GPUs), for example, provide a convenient, affordable platform for parallelized Monte Carlo executions that yield simulation times on the order of 10{sup 7} xray/ s. Even with GPU acceleration, however, Monte Carlo simulation times can be prohibitive for routine clinical practice. To reduce simulation times further, variance reduction techniques can be used to alter the probabilistic models underlying the x-ray tracking process, resulting in lower variance in the results without biasing the estimates. Other complementary strategies for further reductions in computation time are denoising of the Monte Carlo estimates and estimating (scoring) the quantity of interest at a sparse set of sampling locations (e.g. at a small number of detector pixels in a scatter simulation) followed by interpolation. Beyond reduction of the computational resources required for performing Monte Carlo simulations in medical imaging, the use of accurate representations of patient anatomy is crucial to the virtual generation of medical images and accurate estimation of radiation dose and other imaging parameters. For this, detailed computational phantoms of the patient anatomy must be utilized and implemented within the radiation transport code. Computational phantoms presently come in one of three format types, and in one of four morphometric categories. Format types include stylized (mathematical equation-based), voxel (segmented CT/MR images), and hybrid (NURBS and polygon mesh surfaces). Morphometric categories include reference (small library of phantoms by age at 50th height/weight percentile), patient-dependent (larger library of phantoms at various combinations of height/weight percentiles), patient-sculpted (phantoms altered to match the patient's unique outer body contour), and finally, patient-specific (an exact representation of the patient with respect to both body contour and internal anatomy). The existence and availability of these phantoms represents a very important advance for the simulation of realistic medical imaging applications using Monte Carlo methods. New Monte Carlo simulation codes need to be thoroughly validated before they can be used to perform novel research. Ideally, the validation process would involve comparison of results with those of an experimental measurement, but accurate replication of experimental conditions can be very challenging. It is very common to validate new Monte Carlo simulations by replicating previously published simulation results of similar experiments. This process, however, is commonly problematic due to the lack of sufficient information in the published reports of previous work so as to be able to replicate the simulation in detail. To aid in this process, the AAPM Task Group 195 prepared a report in which six different imaging research experiments commonly performed using Monte Carlo simulations are described and their results provided. The simulation conditions of all six cases are provided in full detail, with all necessary data on material composition, source, geometry, scoring and other parameters provided. The results of these simulations when performed with the four most common publicly available Monte Carlo packages are also provided in tabular form. The Task Group 195 Report will be useful for researchers needing to validate their Monte Carlo work, and for trainees needing to learn Monte Carlo simulation methods. In this symposium we will review the recent advancements in highperformance computing hardware enabling the reduction in computational resources needed for Monte Carlo simulations in medical imaging. We will review variance reduction techniques commonly applied in Monte Carlo simulations of medical imaging systems and present implementation strategies for efficient combination of these techniques with GPU acceleration. Trade-offs involved in Monte Carlo acceleration by means of denoising and “sparse sampling” will be discussed. A method for rapid scatter correction in cone-beam CT (<5 min/scan) will be presented as an illustration of the simulation speeds achievable with optimized Monte Carlo simulations. We will also discuss the development, availability, and capability of the various combinations of computational phantoms for Monte Carlo simulation of medical imaging systems. Finally, we will review some examples of experimental validation of Monte Carlo simulations and will present the AAPM Task Group 195 Report. Learning Objectives: Describe the advances in hardware available for performing Monte Carlo simulations in high performance computing environments. Explain variance reduction, denoising and sparse sampling techniques available for reduction of computational time needed for Monte Carlo simulations of medical imaging. List and compare the computational anthropomorphic phantoms currently available for more accurate assessment of medical imaging parameters in Monte Carlo simulations. Describe experimental methods used for validation of Monte Carlo simulations in medical imaging. Describe the AAPM Task Group 195 Report and its use for validation and teaching of Monte Carlo simulations in medical imaging.

60 APPLIED LIFE SCIENCES↗

Modeling laser-driven electron acceleration using WARP with Fourier decomposition

WARP is used with the recent implementation of the Fourier decomposition algorithm to model laser-driven electron acceleration in plasmas. Simulations were carried out to analyze the experimental results obtained on ionization-induced injection in a gas cell. The simulated results are in good agreement with the experimental ones, confirming the ability of the code to take into account the physics of electron injection and reduce calculation time. We present a detailed analysis of the laser propagation, the plasma wave generation and the electron beam dynamics.

43 PARTICLE ACCELERATORS↗

Machine learning dielectric screening for the simulation of excited state properties of molecules and materials

Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe–Salpeter equation (BSE) for electron–hole pairs usually yields accurate predictions of absorption spectra, but it is computationally expensive, especially if thermal averages of spectra computed for multiple configurations are required. We present a method based on machine learning to evaluate a key quantity entering the definition of absorption spectra: the dielectric screening. We show that our approach yields a model for the screening that is transferable between multiple configurations sampled during first principles molecular dynamics simulations; hence it leads to a substantial improvement in the efficiency of calculations of finite temperature spectra. We obtained computational gains of one to two orders of magnitude for systems with 50 to 500 atoms, including liquids, solids, nanostructures, and solid/liquid interfaces. Importantly, the models of dielectric screening derived here may be used not only in the solution of the BSE but also in developing functionals for time-dependent density functional theory (TDDFT) calculations of homogeneous and heterogeneous systems. Overall, our work provides a strategy to combine machine learning with electronic structure calculations to accelerate first principles simulations of excited-state properties.

36 MATERIALS SCIENCE↗

Experimental analysis of computer system dependability

This paper reviews an area which has evolved over the past 15 years: experimental analysis of computer system dependability. Methodologies and advances are discussed for three basic approaches used in the area: simulated fault injection, physical fault injection, and measurement-based analysis. The three approaches are suited, respectively, to dependability evaluation in the three phases of a system's life: design phase, prototype phase, and operational phase. Before the discussion of these phases, several statistical techniques used in the area are introduced. For each phase, a classification of research methods or study topics is outlined, followed by discussion of these methods or topics as well as representative studies. The statistical techniques introduced include the estimation of parameters and confidence intervals, probability distribution characterization, and several multivariate analysis methods. Importance sampling, a statistical technique used to accelerate Monte Carlo simulation, is also introduced. The discussion of simulated fault injection covers electrical-level, logic-level, and function-level fault injection methods as well as representative simulation environments such as FOCUS and DEPEND. The discussion of physical fault injection covers hardware, software, and radiation fault injection methods as well as several software and hybrid tools including FIAT, FERARI, HYBRID, and FINE. The discussion of measurement-based analysis covers measurement and data processing techniques, basic error characterization, dependency analysis, Markov reward modeling, software-dependability, and fault diagnosis. The discussion involves several important issues studies in the area, including fault models, fast simulation techniques, workload/failure dependency, correlated failures, and software fault tolerance.

Iyer, Ravishankar, K.↗